59098234
  -OEChem-05072413422D

 33 34  0     0  0  0  0  0  0999 V2000
    7.2241   -2.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -2.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125    0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611    2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9937    1.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032    0.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2915    0.7095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6820    1.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6811    2.2968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0540    2.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412    2.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.4449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59098234

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAAiAAGCMgMJyKGMRqCeiClwBUIuQeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5-hydroxy-2-oxo-4-propyl-chromen-7-yl) acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (5-hydroxy-2-oxo-4-propyl-1-benzopyran-7-yl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5-hydroxy-2-oxo-4-propylchromen-7-yl) acetate

> <PUBCHEM_IUPAC_NAME>
(5-hydroxy-2-oxo-4-propylchromen-7-yl) acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5-oxidanyl-2-oxidanylidene-4-propyl-chromen-7-yl) ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (5-hydroxy-2-keto-4-propyl-chromen-7-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14O5/c1-3-4-9-5-13(17)19-12-7-10(18-8(2)15)6-11(16)14(9)12/h5-7,16H,3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IVYUKSMVTPTTMR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
262.08412354

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
262.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=CC(=O)OC2=CC(=CC(=C12)O)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=CC(=O)OC2=CC(=CC(=C12)O)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.08412354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  17  8
10  13  8
11  15  8
12  17  8
13  16  8
15  16  8
6  12  8
6  8  8
8  10  8
8  11  8

$$$$